[2-[methyl(4-phenylbut-3-enyl)amino]-7-bicyclo[2.2.1]heptanyl] 9-hydroxyxanthene-9-carboxylate

C32H33NO4 — CID 69175477

IUPAC[2-[methyl(4-phenylbut-3-enyl)amino]-7-bicyclo[2.2.1]heptanyl] 9-hydroxyxanthene-9-carboxylate
SMILESCN(CCC=Cc1ccccc1)C1CC2CCC1C2OC(=O)C1(O)c2ccccc2Oc2ccccc21
InChIInChI=1S/C32H33NO4/c1-33(20-10-9-13-22-11-3-2-4-12-22)27-21-23-18-19-24(27)30(23)37-31(34)32(35)25-14-5-7-16-28(25)36-29-17-8-6-15-26(29)32/h2-9,11-17,23-24,27,30,35H,10,18-21H2,1H3
InChIKeyRJKWNFVETXABSJ-UHFFFAOYSA-N
MW495.62 g/mol
LogP5.77
Rot. Bonds7

About [2-[methyl(4-phenylbut-3-enyl)amino]-7-bicyclo[2.2.1]heptanyl] 9-hydroxyxanthene-9-carboxylate

[2-[methyl(4-phenylbut-3-enyl)amino]-7-bicyclo[2.2.1]heptanyl] 9-hydroxyxanthene-9-carboxylate (PubChem CID 69175477) has the molecular formula C32H33NO4 and a molecular weight of 495.62 g/mol. Its IUPAC name is [2-[methyl(4-phenylbut-3-enyl)amino]-7-bicyclo[2.2.1]heptanyl] 9-hydroxyxanthene-9-carboxylate.

Molecular Properties

Compound Name[2-[methyl(4-phenylbut-3-enyl)amino]-7-bicyclo[2.2.1]heptanyl] 9-hydroxyxanthene-9-carboxylate
PubChem CID69175477
Molecular FormulaC32H33NO4
Molecular Weight495.62 g/mol
Exact Mass495.24
IUPAC Name[2-[methyl(4-phenylbut-3-enyl)amino]-7-bicyclo[2.2.1]heptanyl] 9-hydroxyxanthene-9-carboxylate
SMILESCN(CCC=Cc1ccccc1)C1CC2CCC1C2OC(=O)C1(O)c2ccccc2Oc2ccccc21
InChIInChI=1S/C32H33NO4/c1-33(20-10-9-13-22-11-3-2-4-12-22)27-21-23-18-19-24(27)30(23)37-31(34)32(35)25-14-5-7-16-28(25)36-29-17-8-6-15-26(29)32/h2-9,11-17,23-24,27,30,35H,10,18-21H2,1H3
InChIKeyRJKWNFVETXABSJ-UHFFFAOYSA-N
XLogP5.77
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[methyl(4-phenylbut-3-enyl)amino]-7-bicyclo[2.2.1]heptanyl] 9-hydroxyxanthene-9-carboxylate?
The IUPAC name of [2-[methyl(4-phenylbut-3-enyl)amino]-7-bicyclo[2.2.1]heptanyl] 9-hydroxyxanthene-9-carboxylate (CID 69175477) is [2-[methyl(4-phenylbut-3-enyl)amino]-7-bicyclo[2.2.1]heptanyl] 9-hydroxyxanthene-9-carboxylate.
What is the SMILES notation for [2-[methyl(4-phenylbut-3-enyl)amino]-7-bicyclo[2.2.1]heptanyl] 9-hydroxyxanthene-9-carboxylate?
The canonical SMILES for [2-[methyl(4-phenylbut-3-enyl)amino]-7-bicyclo[2.2.1]heptanyl] 9-hydroxyxanthene-9-carboxylate is CN(CCC=Cc1ccccc1)C1CC2CCC1C2OC(=O)C1(O)c2ccccc2Oc2ccccc21.
What is the InChIKey of [2-[methyl(4-phenylbut-3-enyl)amino]-7-bicyclo[2.2.1]heptanyl] 9-hydroxyxanthene-9-carboxylate?
The InChIKey is RJKWNFVETXABSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO4/c1-33(20-10-9-13-22-11-3-2-4-12-22)27-21-23-18-19-24(27)30(23)37-31(34)32(35)25-14-5-7-16-28(25)36-29-17-8-6-15-26(29)32/h2-9,11-17,23-24,27,30,35H,10,18-21H2,1H3.
What are the key properties of [2-[methyl(4-phenylbut-3-enyl)amino]-7-bicyclo[2.2.1]heptanyl] 9-hydroxyxanthene-9-carboxylate?
[2-[methyl(4-phenylbut-3-enyl)amino]-7-bicyclo[2.2.1]heptanyl] 9-hydroxyxanthene-9-carboxylate has a molecular weight of 495.62 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(4-phenylbut-3-enyl)amino]-7-bicyclo[2.2.1]heptanyl] 9-hydroxyxanthene-9-carboxylate is sourced from PubChem (CID 69175477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).